2-amino-1-(thian-4-yl)pentan-3-one;ethane

C14H31NOS — CID 142239395

IUPAC2-amino-1-(thian-4-yl)pentan-3-one;ethane
SMILESCC.CC.CCC(=O)C(N)CC1CCSCC1
InChIInChI=1S/C10H19NOS.2C2H6/c1-2-10(12)9(11)7-8-3-5-13-6-4-8;2*1-2/h8-9H,2-7,11H2,1H3;2*1-2H3
InChIKeyGWUJXPDMLAVZKA-UHFFFAOYSA-N
MW261.47 g/mol
LogP3.88
Rot. Bonds4

About 2-amino-1-(thian-4-yl)pentan-3-one;ethane

2-amino-1-(thian-4-yl)pentan-3-one;ethane (PubChem CID 142239395) has the molecular formula C14H31NOS and a molecular weight of 261.47 g/mol. Its IUPAC name is 2-amino-1-(thian-4-yl)pentan-3-one;ethane.

Molecular Properties

Compound Name2-amino-1-(thian-4-yl)pentan-3-one;ethane
PubChem CID142239395
Molecular FormulaC14H31NOS
Molecular Weight261.47 g/mol
Exact Mass261.21
IUPAC Name2-amino-1-(thian-4-yl)pentan-3-one;ethane
SMILESCC.CC.CCC(=O)C(N)CC1CCSCC1
InChIInChI=1S/C10H19NOS.2C2H6/c1-2-10(12)9(11)7-8-3-5-13-6-4-8;2*1-2/h8-9H,2-7,11H2,1H3;2*1-2H3
InChIKeyGWUJXPDMLAVZKA-UHFFFAOYSA-N
XLogP3.88
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.47
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(thian-4-yl)pentan-3-one;ethane?
The IUPAC name of 2-amino-1-(thian-4-yl)pentan-3-one;ethane (CID 142239395) is 2-amino-1-(thian-4-yl)pentan-3-one;ethane.
What is the SMILES notation for 2-amino-1-(thian-4-yl)pentan-3-one;ethane?
The canonical SMILES for 2-amino-1-(thian-4-yl)pentan-3-one;ethane is CC.CC.CCC(=O)C(N)CC1CCSCC1.
What is the InChIKey of 2-amino-1-(thian-4-yl)pentan-3-one;ethane?
The InChIKey is GWUJXPDMLAVZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NOS.2C2H6/c1-2-10(12)9(11)7-8-3-5-13-6-4-8;2*1-2/h8-9H,2-7,11H2,1H3;2*1-2H3.
What are the key properties of 2-amino-1-(thian-4-yl)pentan-3-one;ethane?
2-amino-1-(thian-4-yl)pentan-3-one;ethane has a molecular weight of 261.47 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(thian-4-yl)pentan-3-one;ethane is sourced from PubChem (CID 142239395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).